3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol

C31H30F4N6O2 — CID 91155026

About 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol

3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol (PubChem CID 91155026) has the molecular formula C31H30F4N6O2 and a molecular weight of 594.61 g/mol. Its IUPAC name is 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol.

Molecular Properties

• Compound Name: 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol
• PubChem CID: 91155026
• Molecular Formula: C31H30F4N6O2
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.24
• IUPAC Name: 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol
• SMILES: CC(C)c1cc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H30F4N6O2/c1-19(2)26-12-20(17-37-40-30-36-18-27(32)29(39-30)41-8-10-43-11-9-41)6-7-28(26)38-24-14-22(13-23(16-24)31(33,34)35)21-4-3-5-25(42)15-21/h3-7,12-16,18-19,38,42H,8-11,17H2,1-2H3/b40-37+
• InChIKey: BGSHRPPAAWTZKD-UKRDSVFVSA-N
• XLogP: 7.99
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol?

The IUPAC name of 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol (CID 91155026) is 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol.

What is the SMILES notation for 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol?

The canonical SMILES for 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol is CC(C)c1cc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol?

The InChIKey is BGSHRPPAAWTZKD-UKRDSVFVSA-N. The full InChI is InChI=1S/C31H30F4N6O2/c1-19(2)26-12-20(17-37-40-30-36-18-27(32)29(39-30)41-8-10-43-11-9-41)6-7-28(26)38-24-14-22(13-23(16-24)31(33,34)35)21-4-3-5-25(42)15-21/h3-7,12-16,18-19,38,42H,8-11,17H2,1-2H3/b40-37+.

What are the key properties of 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol?

3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol has a molecular weight of 594.61 g/mol, XLogP of 7.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 91155026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).